N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide

C30H31N5O2S — CID 90455023

About N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide

N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 90455023) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 90455023
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)[nH]1
• InChI: InChI=1S/C30H31N5O2S/c1-4-35(5-2)14-13-31-29(37)26-15-19(3)25(32-26)17-23-22-16-21(11-12-24(22)33-28(23)36)27-18-38-30(34-27)20-9-7-6-8-10-20/h6-12,15-18,32H,4-5,13-14H2,1-3H3,(H,31,37)(H,33,36)/b23-17-
• InChIKey: SLDGZGQQLYHHCJ-QJOMJCCJSA-N
• XLogP: 5.68
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide (CID 90455023) is N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide is CCN(CC)CCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)[nH]1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide?

The InChIKey is SLDGZGQQLYHHCJ-QJOMJCCJSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-4-35(5-2)14-13-31-29(37)26-15-19(3)25(32-26)17-23-22-16-21(11-12-24(22)33-28(23)36)27-18-38-30(34-27)20-9-7-6-8-10-20/h6-12,15-18,32H,4-5,13-14H2,1-3H3,(H,31,37)(H,33,36)/b23-17-.

What are the key properties of N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide?

N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90455023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).